N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide

C30H33N7O4S — CID 171431491

About N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide

N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 171431491) has the molecular formula C30H33N7O4S and a molecular weight of 587.71 g/mol. Its IUPAC name is N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 171431491
• Molecular Formula: C30H33N7O4S
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.23
• IUPAC Name: N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCN(c2cccc(CS(=O)(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C30H33N7O4S/c1-2-28(38)33-24-10-11-37(18-24)25-5-3-4-21(16-25)19-42(39,40)35-23-8-6-22(7-9-23)27-17-26-29(34-27)31-20-32-30(26)36-12-14-41-15-13-36/h2-9,16-17,20,24,35H,1,10-15,18-19H2,(H,33,38)(H,31,32,34)
• InChIKey: XMZYKRYRFPXGEO-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide (CID 171431491) is N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CCN(c2cccc(CS(=O)(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is XMZYKRYRFPXGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O4S/c1-2-28(38)33-24-10-11-37(18-24)25-5-3-4-21(16-25)19-42(39,40)35-23-8-6-22(7-9-23)27-17-26-29(34-27)31-20-32-30(26)36-12-14-41-15-13-36/h2-9,16-17,20,24,35H,1,10-15,18-19H2,(H,33,38)(H,31,32,34).

What are the key properties of N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide?

N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 587.71 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 171431491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).